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physics.chem-ph2026
Science Done on a Machine by a Machine: AI Agents in Computational Chemistry
Pavlo O. Dral, Hassan Nawaz, Arif Ullah
We are witnessing an explosion of agentic systems for computational chemistry simulations: from half a dozen in 2024 to a dozen in 2025, and the current number approaches fifty, su…
physics.chem-ph2025
Machine learning meets Lie algebra: Enhancing quantum dynamics learning with exact trace conservation
Arif Ullah, Jeremy O. Richardson
Machine learning (ML) has emerged as a promising tool for simulating quantum dissipative dynamics. However, existing methods often struggle to enforce key physical constraints, suc…
physics.chem-ph2024
Molecular Quantum Chemical Data Sets and Databases for Machine Learning Potentials
Arif Ullah, Yuxinxin Chen, Pavlo O. Dral
The field of computational chemistry is increasingly leveraging machine learning (ML) potentials to predict molecular properties with high accuracy and efficiency, providing a viab…